ethyl (2R,3S)-3-(4-fluorophenyl)-3-(4-methoxyanilino)-6-methyl-1,2-dihydroindene-2-carboxylate

C26H26FNO3 — CID 122219307

IUPACethyl (2R,3S)-3-(4-fluorophenyl)-3-(4-methoxyanilino)-6-methyl-1,2-dihydroindene-2-carboxylate
SMILESCCOC(=O)[C@@H]1Cc2cc(C)ccc2[C@@]1(Nc1ccc(OC)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H26FNO3/c1-4-31-25(29)24-16-18-15-17(2)5-14-23(18)26(24,19-6-8-20(27)9-7-19)28-21-10-12-22(30-3)13-11-21/h5-15,24,28H,4,16H2,1-3H3/t24-,26-/m0/s1
InChIKeyCQCQESROLMMYTF-AHWVRZQESA-N
MW419.50 g/mol
LogP5.23
Rot. Bonds6

About ethyl (2R,3S)-3-(4-fluorophenyl)-3-(4-methoxyanilino)-6-methyl-1,2-dihydroindene-2-carboxylate

ethyl (2R,3S)-3-(4-fluorophenyl)-3-(4-methoxyanilino)-6-methyl-1,2-dihydroindene-2-carboxylate (PubChem CID 122219307) has the molecular formula C26H26FNO3 and a molecular weight of 419.50 g/mol. Its IUPAC name is ethyl (2R,3S)-3-(4-fluorophenyl)-3-(4-methoxyanilino)-6-methyl-1,2-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-(4-fluorophenyl)-3-(4-methoxyanilino)-6-methyl-1,2-dihydroindene-2-carboxylate
PubChem CID122219307
Molecular FormulaC26H26FNO3
Molecular Weight419.50 g/mol
Exact Mass419.19
IUPAC Nameethyl (2R,3S)-3-(4-fluorophenyl)-3-(4-methoxyanilino)-6-methyl-1,2-dihydroindene-2-carboxylate
SMILESCCOC(=O)[C@@H]1Cc2cc(C)ccc2[C@@]1(Nc1ccc(OC)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H26FNO3/c1-4-31-25(29)24-16-18-15-17(2)5-14-23(18)26(24,19-6-8-20(27)9-7-19)28-21-10-12-22(30-3)13-11-21/h5-15,24,28H,4,16H2,1-3H3/t24-,26-/m0/s1
InChIKeyCQCQESROLMMYTF-AHWVRZQESA-N
XLogP5.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-(4-fluorophenyl)-3-(4-methoxyanilino)-6-methyl-1,2-dihydroindene-2-carboxylate?
The IUPAC name of ethyl (2R,3S)-3-(4-fluorophenyl)-3-(4-methoxyanilino)-6-methyl-1,2-dihydroindene-2-carboxylate (CID 122219307) is ethyl (2R,3S)-3-(4-fluorophenyl)-3-(4-methoxyanilino)-6-methyl-1,2-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-3-(4-fluorophenyl)-3-(4-methoxyanilino)-6-methyl-1,2-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl (2R,3S)-3-(4-fluorophenyl)-3-(4-methoxyanilino)-6-methyl-1,2-dihydroindene-2-carboxylate is CCOC(=O)[C@@H]1Cc2cc(C)ccc2[C@@]1(Nc1ccc(OC)cc1)c1ccc(F)cc1.
What is the InChIKey of ethyl (2R,3S)-3-(4-fluorophenyl)-3-(4-methoxyanilino)-6-methyl-1,2-dihydroindene-2-carboxylate?
The InChIKey is CQCQESROLMMYTF-AHWVRZQESA-N. The full InChI is InChI=1S/C26H26FNO3/c1-4-31-25(29)24-16-18-15-17(2)5-14-23(18)26(24,19-6-8-20(27)9-7-19)28-21-10-12-22(30-3)13-11-21/h5-15,24,28H,4,16H2,1-3H3/t24-,26-/m0/s1.
What are the key properties of ethyl (2R,3S)-3-(4-fluorophenyl)-3-(4-methoxyanilino)-6-methyl-1,2-dihydroindene-2-carboxylate?
ethyl (2R,3S)-3-(4-fluorophenyl)-3-(4-methoxyanilino)-6-methyl-1,2-dihydroindene-2-carboxylate has a molecular weight of 419.50 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-(4-fluorophenyl)-3-(4-methoxyanilino)-6-methyl-1,2-dihydroindene-2-carboxylate is sourced from PubChem (CID 122219307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).